2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid

C18H22F3N5O4 — CID 155826380

IUPAC2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCc2ncc(CNc3ccccn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-23-12-16(22)20-7-5-15-19-11-13(21(15)9-8-20)10-18-14-4-2-3-6-17-14;3-2(4,5)1(6)7/h2-4,6,11H,5,7-10,12H2,1H3,(H,17,18);(H,6,7)
InChIKeyIMUNFGAYLSKSCG-UHFFFAOYSA-N
MW429.40 g/mol
LogP1.55
Rot. Bonds5

About 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826380) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155826380
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCc2ncc(CNc3ccccn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-23-12-16(22)20-7-5-15-19-11-13(21(15)9-8-20)10-18-14-4-2-3-6-17-14;3-2(4,5)1(6)7/h2-4,6,11H,5,7-10,12H2,1H3,(H,17,18);(H,6,7)
InChIKeyIMUNFGAYLSKSCG-UHFFFAOYSA-N
XLogP1.55
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155826380) is 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCc2ncc(CNc3ccccn3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IMUNFGAYLSKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C2HF3O2/c1-23-12-16(22)20-7-5-15-19-11-13(21(15)9-8-20)10-18-14-4-2-3-6-17-14;3-2(4,5)1(6)7/h2-4,6,11H,5,7-10,12H2,1H3,(H,17,18);(H,6,7).
What are the key properties of 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[(pyridin-2-ylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).